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BDBM50281239

E3L050899
Internal ID: BDB050899
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050899/BDB050899.sdf
Basic Properties
Compound ID
E3L050899
Internal ID
BDB050899
Molecular formula
C21H40N4O4S
Molecular weight
444.642000
Exact mass
444.277027
XLogP
1.7122
TPSA
127.3400
HBA / HBD
6 / 5
Rotatable bonds
15
Heavy atoms / rings
30 / 2
Activity summary
IC50 unknown 310000.00000000 nM
1 activity record(s) imported
InChIKey
DMSZEIAGVMRLLY-PCCBWWKXSA-N
SMILES
CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NCCCc1cnc[nH]1
Aliases
BDBM50281239 (preferred) (2R,3R,4S)-N-butyl-5-cyclohexyl-2,3-dihydroxy-4-[3-(1H-imidazol-5-yl)propylamino]pentane-1-sulfonamide (source_name) BDBM50281239 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50281239 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50281239 Open - 10.1016/S0960-894X(01)80755-1
PubChem CID44325168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NCCCc1cnc[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050899/BDB050899.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050899/BDB050899.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050899/BDB050899.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050899/BDB050899.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050899/BDB050899.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50281239 IC50 310000 nM Low DOI: 10.1016/S0960-894X(01)80755-1 1